N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 532237
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H]([C@H](c1ccccc1)O)CO
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H]([C@H](c1ccccc1)O)CO)C
• InChI: InChI=1S/C17H23N3O3/c1-3-7-13-10-15(20(2)19-13)17(23)18-14(11-21)16(22)12-8-5-4-6-9-12/h4-6,8-10,14,16,21-22H,3,7,11H2,1-2H3,(H,18,23)/t14-,16-/m0/s1
• InChIKey: AVFAXSVLBUXJLO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1356096
• LogD (pH = 7.4): 1.1356999
• Log P: 1.1357013
• 摩尔折射率: 99.171 cm^3
• 极化性: 33.551098 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.7
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7